Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.4 BDBM50119256

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM50119256 (2-{[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbam...) Show SMILES CC(C)C(NC(=O)COc1ccc2ccccc2c1C(O)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H24N2O8/c1-11(2)19(20(27)23-14-9-17(26)32-22(14)30)24-16(25)10-31-15-8-7-12-5-3-4-6-13(12)18(15)21(28)29/h3-8,11,14,19,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/t14-,19?,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	401	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-3				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50119256 (2-{[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbam...) Show SMILES CC(C)C(NC(=O)COc1ccc2ccccc2c1C(O)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H24N2O8/c1-11(2)19(20(27)23-14-9-17(26)32-22(14)30)24-16(25)10-31-15-8-7-12-5-3-4-6-13(12)18(15)21(28)29/h3-8,11,14,19,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/t14-,19?,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	733	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-8 enzyme				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50119256 (2-{[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbam...) Show SMILES CC(C)C(NC(=O)COc1ccc2ccccc2c1C(O)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H24N2O8/c1-11(2)19(20(27)23-14-9-17(26)32-22(14)30)24-16(25)10-31-15-8-7-12-5-3-4-6-13(12)18(15)21(28)29/h3-8,11,14,19,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/t14-,19?,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.96E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-1 enzyme				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50119256 (2-{[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbam...) Show SMILES CC(C)C(NC(=O)COc1ccc2ccccc2c1C(O)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H24N2O8/c1-11(2)19(20(27)23-14-9-17(26)32-22(14)30)24-16(25)10-31-15-8-7-12-5-3-4-6-13(12)18(15)21(28)29/h3-8,11,14,19,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/t14-,19?,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.61E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-6				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50119256 (2-{[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbam...) Show SMILES CC(C)C(NC(=O)COc1ccc2ccccc2c1C(O)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H24N2O8/c1-11(2)19(20(27)23-14-9-17(26)32-22(14)30)24-16(25)10-31-15-8-7-12-5-3-4-6-13(12)18(15)21(28)29/h3-8,11,14,19,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/t14-,19?,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-7 enzyme				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair